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most citedElectron correlation in the Iron(II) Porphyrin by NOF approximations

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physics.chem-ph2023

Excited states by coupling Piris natural orbital functionals with extended random phase approximation

Juan Felipe Huan Lew-Yee, Iván Alejandro Bonfil-Rivera, Mario Piris +1

In this work, we extend the Piris natural orbital functionals (PNOFs) to excited states by coupling their reconstructed second-order reduced density matrices with the extended rand…